4U9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C13 | sing | 1.40Å | 1.36Å | |
| F2 | C13 | sing | 1.40Å | 1.37Å | |
| F3 | C13 | sing | 1.40Å | 1.37Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | trip | 1.17Å | 1.20Å | |
| C7 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.45Å | |
| C2 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.37Å | 1.33Å | Aromatic |
| F4 | C19 | sing | 1.35Å | 1.35Å | |
| C3 | BR1 | sing | 1.89Å | 1.87Å | |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C18 | sing | 1.48Å | 1.45Å | |
| C1 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | CL1 | sing | 1.74Å | 1.76Å | |
| C23 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C13 | F2 | 107.8° | 109.5° |
| F1 | C13 | F3 | 105.9° | 109.5° |
| F1 | C13 | C12 | 113.1° | 109.5° |
| F2 | C13 | F3 | 106.3° | 109.4° |
| F2 | C13 | C12 | 112.1° | 109.5° |
| F3 | C13 | C12 | 111.2° | 109.4° |
| C13 | C12 | C14 | 119.8° | 119.8° |
| C13 | C12 | C11 | 120.4° | 119.8° |
| C14 | C12 | C11 | 119.7° | 120.4° |
| C12 | C14 | C15 | 120.1° | 120.2° |
| C12 | C14 | H10 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.2° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C14 | C15 | C9 | 119.2° | 119.8° |
| C14 | C15 | H9 | 120.4° | 120.1° |
| C15 | C14 | H10 | 120.0° | 119.9° |
| C11 | C10 | C9 | 119.3° | 119.8° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | H12 | 120.3° | 120.1° |
| C15 | C9 | C10 | 121.5° | 119.7° |
| C15 | C9 | C8 | 119.7° | 120.1° |
| C9 | C15 | H9 | 120.4° | 120.1° |
| C10 | C9 | C8 | 118.7° | 120.1° |
| C9 | C10 | H12 | 120.4° | 120.1° |
| C9 | C8 | C7 | 178.9° | 180.0° |
| C8 | C7 | C6 | 176.4° | 180.0° |
| C7 | C6 | N3 | 114.8° | 119.5° |
| C7 | C6 | C16 | 120.9° | 119.6° |
| N3 | C6 | C16 | 124.3° | 120.8° |
| C6 | N3 | C5 | 115.5° | 121.6° |
| C6 | C16 | C17 | 117.9° | 119.4° |
| C6 | C16 | H8 | 121.0° | 120.3° |
| N3 | C5 | C4 | 125.6° | 120.6° |
| N3 | C5 | H2 | 117.2° | 119.7° |
| C16 | C17 | C4 | 120.7° | 118.5° |
| C16 | C17 | H7 | 119.6° | 120.7° |
| C17 | C16 | H8 | 121.1° | 120.4° |
| C5 | C4 | C17 | 116.0° | 119.1° |
| C5 | C4 | C2 | 122.5° | 120.4° |
| C4 | C5 | H2 | 117.2° | 119.7° |
| C17 | C4 | C2 | 121.4° | 120.4° |
| C4 | C17 | H7 | 119.7° | 120.7° |
| C4 | C2 | N1 | 120.6° | 126.7° |
| C4 | C2 | C3 | 132.1° | 126.7° |
| N1 | C2 | C3 | 107.2° | 106.6° |
| C2 | N1 | C1 | 108.0° | 106.9° |
| C2 | N1 | H1 | 126.0° | 126.6° |
| C2 | C3 | BR1 | 132.9° | 125.9° |
| C2 | C3 | N2 | 107.7° | 108.3° |
| N1 | C1 | C18 | 125.6° | 125.7° |
| N1 | C1 | N2 | 110.0° | 108.6° |
| C1 | N1 | H1 | 126.0° | 126.6° |
| F4 | C19 | C18 | 118.7° | 120.1° |
| F4 | C19 | C20 | 120.3° | 120.1° |
| BR1 | C3 | N2 | 119.4° | 125.8° |
| C3 | N2 | C1 | 107.1° | 109.6° |
| C18 | C1 | N2 | 124.4° | 125.7° |
| C1 | C18 | C19 | 118.8° | 120.2° |
| C1 | C18 | C23 | 121.4° | 120.2° |
| C18 | C19 | C20 | 121.0° | 119.8° |
| C19 | C18 | C23 | 119.8° | 119.7° |
| C19 | C20 | C21 | 119.5° | 120.2° |
| C19 | C20 | H5 | 120.3° | 119.9° |
| C18 | C23 | CL1 | 122.8° | 120.1° |
| C18 | C23 | C22 | 118.8° | 119.9° |
| C20 | C21 | C22 | 120.2° | 120.3° |
| C20 | C21 | H4 | 119.9° | 119.8° |
| C21 | C20 | H5 | 120.3° | 119.9° |
| CL1 | C23 | C22 | 118.4° | 120.0° |
| C23 | C22 | C21 | 120.6° | 120.2° |
| C23 | C22 | H3 | 119.7° | 119.9° |
| C21 | C22 | H3 | 119.7° | 119.9° |
| C22 | C21 | H4 | 119.9° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C13 | F2 | F3 | 113.2° | 120.0° |
| F1 | C13 | F2 | C12 | 125.2° | 120.0° |
| F1 | C13 | F3 | C12 | 123.2° | 120.0° |
| F1 | C13 | C12 | C14 | 49.9° | 29.9° |
| F1 | C13 | C12 | C11 | 131.2° | 150.0° |
| F2 | C13 | F3 | C12 | 122.2° | 120.0° |
| F2 | C13 | C12 | C14 | 172.1° | 150.0° |
| F2 | C13 | C12 | C11 | 9.0° | 29.9° |
| F3 | C13 | C12 | C14 | 69.0° | 90.0° |
| F3 | C13 | C12 | C11 | 109.8° | 90.0° |
| C13 | C12 | C14 | C11 | 178.9° | 180.0° |
| C13 | C12 | C14 | C15 | 178.9° | 179.9° |
| C13 | C12 | C11 | C10 | 178.7° | 179.8° |
| C13 | C12 | C14 | H10 | 1.1° | 0.0° |
| C13 | C12 | C11 | H11 | 1.3° | 0.0° |
| C12 | C14 | C15 | H10 | 180.0° | 179.9° |
| C14 | C12 | C11 | C10 | 0.2° | 0.3° |
| C12 | C14 | C15 | C9 | 0.2° | 0.0° |
| C12 | C14 | C15 | H9 | 179.8° | 180.0° |
| C14 | C12 | C11 | H11 | 179.9° | 179.9° |
| C11 | C12 | C14 | C15 | 0.0° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.2° | 0.6° |
| C11 | C12 | C14 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 179.8° | 180.0° |
| C14 | C15 | C9 | H9 | 180.0° | 180.0° |
| C14 | C15 | C9 | C10 | 0.2° | 0.2° |
| C14 | C15 | C9 | C8 | 179.7° | 179.9° |
| C11 | C10 | C9 | C15 | 0.0° | 0.5° |
| C11 | C10 | C9 | H12 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 179.9° | 179.8° |
| C15 | C9 | C10 | C8 | 179.9° | 179.7° |
| C15 | C9 | C8 | C7 | 138.4° | 114.5° |
| C9 | C15 | C14 | H10 | 179.8° | 179.9° |
| C15 | C9 | C10 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 41.5° | 65.8° |
| C10 | C9 | C15 | H9 | 179.8° | 179.8° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C9 | C8 | C7 | C6 | 91.7° | 108.0° |
| C8 | C9 | C15 | H9 | 0.3° | 0.1° |
| C8 | C9 | C10 | H12 | 0.1° | 0.3° |
| C8 | C7 | C6 | N3 | 88.7° | 173.6° |
| C8 | C7 | C6 | C16 | 90.1° | 6.2° |
| C7 | C6 | N3 | C16 | 178.7° | 179.7° |
| C7 | C6 | N3 | C5 | 179.3° | 180.0° |
| C7 | C6 | C16 | C17 | 178.8° | 180.0° |
| C7 | C6 | C16 | H8 | 1.3° | 0.1° |
| N3 | C6 | C16 | C17 | 0.1° | 0.2° |
| C6 | N3 | C5 | C4 | 0.8° | 0.1° |
| C6 | N3 | C5 | H2 | 179.2° | 179.7° |
| N3 | C6 | C16 | H8 | 179.9° | 179.8° |
| C16 | C6 | N3 | C5 | 0.6° | 0.2° |
| C6 | C16 | C17 | H8 | 180.0° | 180.0° |
| C6 | C16 | C17 | C4 | 0.2° | 0.0° |
| C6 | C16 | C17 | H7 | 179.8° | 179.8° |
| N3 | C5 | C4 | H2 | 180.0° | 179.7° |
| N3 | C5 | C4 | C17 | 0.5° | 0.3° |
| N3 | C5 | C4 | C2 | 179.5° | 179.7° |
| C16 | C17 | C4 | C5 | 0.0° | 0.3° |
| C16 | C17 | C4 | H7 | 180.0° | 179.8° |
| C16 | C17 | C4 | C2 | 180.0° | 179.7° |
| C5 | C4 | C17 | C2 | 180.0° | 180.0° |
| C5 | C4 | C2 | N1 | 0.7° | 45.0° |
| C5 | C4 | C2 | C3 | 179.9° | 135.0° |
| C5 | C4 | C17 | H7 | 180.0° | 179.9° |
| C17 | C4 | C2 | N1 | 179.2° | 135.0° |
| C17 | C4 | C2 | C3 | 0.1° | 45.0° |
| C17 | C4 | C5 | H2 | 179.5° | 180.0° |
| C4 | C17 | C16 | H8 | 179.8° | 180.0° |
| C4 | C2 | N1 | C3 | 179.3° | 180.0° |
| C4 | C2 | N1 | C1 | 179.7° | 180.0° |
| C4 | C2 | C3 | BR1 | 0.3° | 0.2° |
| C4 | C2 | C3 | N2 | 179.7° | 179.8° |
| C4 | C2 | N1 | H1 | 0.4° | 0.1° |
| C2 | C4 | C5 | H2 | 0.5° | 0.0° |
| C2 | C4 | C17 | H7 | 0.0° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| N1 | C2 | C3 | BR1 | 178.9° | 179.8° |
| N1 | C2 | C3 | N2 | 1.0° | 0.3° |
| C2 | N1 | C1 | C18 | 178.3° | 180.0° |
| C2 | N1 | C1 | N2 | 0.6° | 0.2° |
| C3 | C2 | N1 | C1 | 1.0° | 0.0° |
| C2 | C3 | BR1 | N2 | 180.0° | 179.5° |
| C2 | C3 | N2 | C1 | 0.7° | 0.4° |
| C3 | C2 | N1 | H1 | 178.9° | 179.9° |
| N1 | C1 | N2 | C3 | 0.1° | 0.4° |
| N1 | C1 | C18 | N2 | 178.7° | 179.7° |
| N1 | C1 | C18 | C19 | 66.0° | 6.2° |
| N1 | C1 | C18 | C23 | 111.8° | 173.3° |
| F4 | C19 | C18 | C1 | 1.1° | 0.5° |
| F4 | C19 | C18 | C20 | 179.5° | 179.5° |
| F4 | C19 | C18 | C23 | 179.0° | 180.0° |
| F4 | C19 | C20 | C21 | 178.9° | 179.7° |
| F4 | C19 | C20 | H5 | 1.1° | 0.3° |
| BR1 | C3 | N2 | C1 | 179.3° | 180.0° |
| C3 | N2 | C1 | C18 | 178.9° | 179.9° |
| C1 | C18 | C19 | C23 | 177.8° | 179.5° |
| C1 | C18 | C19 | C20 | 179.4° | 180.0° |
| C1 | C18 | C23 | CL1 | 2.5° | 0.2° |
| C1 | C18 | C23 | C22 | 178.7° | 180.0° |
| C18 | C1 | N1 | H1 | 1.8° | 0.1° |
| N2 | C1 | C18 | C19 | 115.3° | 174.1° |
| N2 | C1 | C18 | C23 | 66.9° | 6.4° |
| N2 | C1 | N1 | H1 | 179.4° | 179.7° |
| C18 | C19 | C20 | C21 | 1.6° | 0.2° |
| C19 | C18 | C23 | CL1 | 179.7° | 179.8° |
| C19 | C18 | C23 | C22 | 0.9° | 0.5° |
| C18 | C19 | C20 | H5 | 178.3° | 179.8° |
| C20 | C19 | C18 | C23 | 1.6° | 0.4° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.1° | 0.0° |
| C19 | C20 | C21 | H4 | 179.0° | 180.0° |
| C18 | C23 | CL1 | C22 | 178.8° | 179.8° |
| C18 | C23 | C22 | C21 | 0.3° | 0.2° |
| C18 | C23 | C22 | H3 | 179.7° | 179.7° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | H3 | 179.6° | 180.0° |
| CL1 | C23 | C22 | C21 | 179.2° | 180.0° |
| CL1 | C23 | C22 | H3 | 0.8° | 0.0° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C23 | C22 | C21 | H4 | 179.6° | 180.0° |
| C22 | C21 | C20 | H5 | 178.9° | 180.0° |
| H3 | C22 | C21 | H4 | 0.4° | 0.0° |
| H4 | C21 | C20 | H5 | 1.1° | 0.0° |
| H7 | C17 | C16 | H8 | 0.2° | 0.2° |
| H9 | C15 | C14 | H10 | 0.2° | 0.1° |
| H11 | C11 | C10 | H12 | 0.1° | 0.2° |
